Metabolomics Structure Database

 
Created with Raphaƫl 2.1.0NHNHNHNHOOOOOOOOHOHOHOHOOOHOHOHOHO
MW REGNO: 38290
Common Name:Bilirubin diglucuronide
Systematic Name:(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
936.3277 (neutral)    Calculate m/z:
Formula:C45H52N4O18
InChIKey:SCJLWMXOOYZBTH-SDXZDYKGSA-N
ClassyFire superclass:Organoheterocyclic compounds
ClassyFire class:Tetrapyrroles and derivatives
ClassyFire subclass:Bilirubins
ClassyFire direct parent:Bilirubins
SMILES:C=CC1=C(C)C(=O)N/C/1=C/c1c(C)c(CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(Cc2c(CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)c(C)c(/C=C/3C(=C(C=C)C(=O)N3)C)[nH]2)[nH]1
Studies:-

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External database links:

PubChem CID:5459911
CHEBI ID:18392
HMDB ID:HMDB0003325
KEGG ID:C05787
Chemspider ID:4573640
EPA CompTox DB:DTXCID20813255
Plant Metabolite Hub(Pmhub):MS000018865

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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